cyclo(Dmpa-Phe(NO2)-Phe-Val-Asn-Cys)-Pro-Lys-D-Tyr-NH2

ID: ALA2115368

PubChem CID: 71454576

Max Phase: Preclinical

Molecular Formula: C55H74N12O13S2

Molecular Weight: 1175.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C55H74N12O13S2/c1-31(2)45-52(76)62-41(28-44(57)69)49(73)63-42(53(77)66-24-10-14-43(66)51(75)59-37(13-8-9-23-56)47(71)60-38(46(58)70)25-34-17-21-36(68)22-18-34)29-81-82-30-55(3,4)54(78)64-40(27-33-15-19-35(20-16-33)67(79)80)48(72)61-39(50(74)65-45)26-32-11-6-5-7-12-32/h5-7,11-12,15-22,31,37-43,45,68H,8-10,13-14,23-30,56H2,1-4H3,(H2,57,69)(H2,58,70)(H,59,75)(H,60,71)(H,61,72)(H,62,76)(H,63,73)(H,64,78)(H,65,74)/t37-,38-,39-,40-,41-,42-,43-,45-/m0/s1

Standard InChI Key:  JJKDJJIRIJTKGT-HSLJZQCHSA-N

Molfile:  

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M  CHG  2   8   1  32  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2115368

   (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19,19-dimethyl-16-[(4-nitrophenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1175.40

Molecular Weight (Monoisotopic): 1174.4940

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Barbeau D, Guay S, Neugebauer W, Escher E..  (1992)  Preparation and biological activities of potential vasopressin photoaffinity labels.,  35  (1): [PMID:1732523] [10.1021/jm00079a020]

2. Barbeau D, Guay S, Neugebauer W, Escher E..  (1992)  Preparation and biological activities of potential vasopressin photoaffinity labels.,  35  (1): [PMID:1732523] [10.1021/jm00079a020]

Source

Source(1):

• Scientific Literature